The ν5 Fundamental Bands of N2H2 and N2D2

M. Carlotti; J. W. C. Johns; A. Trombetti

doi:10.1139/p74-048

The ν5 Fundamental Bands of N2H2 and N2D2

Canadian Journal of Physics ◽

10.1139/p74-048 ◽

1974 ◽

Vol 52 (4) ◽

pp. 340-344 ◽

Cited By ~ 69

Author(s):

M. Carlotti ◽

J. W. C. Johns ◽

A. Trombetti

Keyword(s):

Absorption Spectrum ◽

Infrared Absorption ◽

Ground State ◽

Infrared Absorption Spectrum ◽

Geometrical Parameters ◽

Centrifugal Distortion ◽

Trans Conformation ◽

Complete Set ◽

Centrifugal Distortion Constants ◽

First Time

The infrared absorption spectrum of diimide (N2H2) in the 3.2 μm region has been reexamined at higher resolution than previously, and that of dideuterodiimide (N2D2) at 4.3 μm has been recorded for the first time. The ν5 fundamental (A- and B-type hybrid band) for both isotopic molecules has been analyzed, and a complete set of rotational and centrifugal distortion constants for the ground and ν5 = 1 states have been determined. The rotational constants of the ground states are (cm−1) [Formula: see text] and the following geometrical parameters were obtained for the planar trans-conformation of diimide : [Formula: see text] From the intensity alternation observed in the J structure of N2H2 spectrum, it is concluded that diimide has a totally symmetric ground state.

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A Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon Tetrachloride Mixtures: Equilibrium Hydrogen-Bond Structure and Dynamics at the Ground State and the Infrared Absorption Spectrum

The Journal of Physical Chemistry B ◽

10.1021/jp204245z ◽

2011 ◽

Vol 115 (29) ◽

pp. 9184-9194 ◽

Cited By ~ 19

Author(s):

Kijeong Kwac ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Absorption Spectrum ◽

Carbon Tetrachloride ◽

Infrared Absorption ◽

Ground State ◽

Infrared Absorption Spectrum ◽

Structure And Dynamics ◽

Classical Molecular Dynamics

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Preferred Rotameric Conformations of Isobutyraldehyde, Their Dipole Moments and Vibrationally Excited States by Microwave Spectroscopy

Zeitschrift für Naturforschung A ◽

10.1515/zna-1986-0305 ◽

1986 ◽

Vol 41 (3) ◽

pp. 483-490 ◽

Cited By ~ 1

Author(s):

O. L. Stiefvater

Keyword(s):

Oxygen Atom ◽

Excited States ◽

Ground State ◽

Dipole Moments ◽

Microwave Spectroscopy ◽

Centrifugal Distortion ◽

Gauche Conformation ◽

Vibrationally Excited ◽

Trans Conformation ◽

Centrifugal Distortion Constants

The earlier prediction of the preferred and the less stable rotameric conformations of isobutyraldehyde, (CH3)2CHCHO, has been confirmed experimentally by microwave spectroscopy. The compound exists mainly in a gauche conformation, in which one of the methyl groups is eclipsed by the oxygen atom, and the less stable rotamer is the trans conformation, in which the oxygen atom eclipses the isopropyl hydrogen.Ground state rotational constants (in MHz) and centrifugal distortion constants (in kHz), together with dipole moments (in D), are:Rotation spectra due to three torsionally excited states of each rotamer have been identified, along with satellites arising from CH3 internal rotation and CC2 wagging.

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Theoretical calculation of the low-lying electronic states of the LaH molecule

Canadian Journal of Chemistry ◽

10.1139/cjc-2014-0057 ◽

2014 ◽

Vol 92 (9) ◽

pp. 855-861 ◽

Cited By ~ 2

Author(s):

Salman Mahmoud ◽

Mahmoud Korek

Keyword(s):

Potential Energy ◽

Internuclear Distance ◽

Ground State ◽

Electronic States ◽

Electronic Energy ◽

Centrifugal Distortion ◽

Harmonic Frequency ◽

Rotational Constants ◽

Centrifugal Distortion Constants ◽

First Time

The potential energy curves of the low-lying electronic states of the LaH molecule are reported via the CASSCF method with multireference calculations (single and double excitations with Davidson corrections). Twenty-four low-lying electronic states of the LaH molecule in the representation 2s+1Λ(+/−) below 20 000 cm−1 were investigated along with five lower electronic states in the Ω representation. The harmonic frequency ωe, the equilibrium internuclear distance Re, the rotational constants Be, and the electronic energy with respect to the ground state Te were calculated for these states. Twelve new electronic states are investigated in the present work for the first time that have not yet been observed experimentally. Using the canonical functions approach, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv, and the abscissas of the turning points Rmin and Rmax were calculated for the investigated electronic states up to vibrational level v = 43.

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